USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 290 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 CYS SG : rot 100:sc= -0.0547 USER MOD Set 1.2: A 12 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 21 CYS SG : rot 159:sc= 0.513 USER MOD Set 1.4: A 24 CYS SG : rot -51:sc= 0.273 USER MOD Single : A 7 LYS NZ :NH3+ 156:sc= -0.902 (180deg=-1.99) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0939 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 168:sc= -0.0174 (180deg=-0.152) USER MOD Single : A 28 THR OG1 : rot -170:sc= -1.84 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl -139:sc= -0.599 (180deg=-2.51!) USER MOD ----------------------------------------------------------------- ATOM 142 N LYS A 7 5.613 2.094 1.252 1.00 4.02 N ATOM 143 CA LYS A 7 5.012 2.510 -0.010 1.00 64.20 C ATOM 144 C LYS A 7 5.750 3.710 -0.596 1.00 42.20 C ATOM 145 O LYS A 7 6.507 4.387 0.101 1.00 63.14 O ATOM 146 CB LYS A 7 3.535 2.857 0.195 1.00 10.32 C ATOM 147 CG LYS A 7 3.245 3.513 1.534 1.00 24.40 C ATOM 148 CD LYS A 7 2.821 2.490 2.575 1.00 52.12 C ATOM 149 CE LYS A 7 1.473 1.873 2.234 1.00 11.25 C ATOM 150 NZ LYS A 7 0.818 1.279 3.431 1.00 65.41 N ATOM 0 HA LYS A 7 5.091 1.680 -0.712 1.00 64.20 H new ATOM 0 HB2 LYS A 7 3.213 3.524 -0.604 1.00 10.32 H new ATOM 0 HB3 LYS A 7 2.941 1.947 0.109 1.00 10.32 H new ATOM 0 HG2 LYS A 7 4.133 4.041 1.882 1.00 24.40 H new ATOM 0 HG3 LYS A 7 2.458 4.258 1.413 1.00 24.40 H new ATOM 0 HD2 LYS A 7 3.575 1.705 2.643 1.00 52.12 H new ATOM 0 HD3 LYS A 7 2.767 2.966 3.554 1.00 52.12 H new ATOM 0 HE2 LYS A 7 0.823 2.635 1.805 1.00 11.25 H new ATOM 0 HE3 LYS A 7 1.607 1.103 1.474 1.00 11.25 H new ATOM 0 HZ1 LYS A 7 -0.210 1.241 3.281 1.00 65.41 H new ATOM 0 HZ2 LYS A 7 1.182 0.317 3.584 1.00 65.41 H new ATOM 0 HZ3 LYS A 7 1.024 1.864 4.266 1.00 65.41 H new ATOM 164 N LYS A 8 5.524 3.969 -1.879 1.00 34.03 N ATOM 165 CA LYS A 8 6.166 5.088 -2.559 1.00 52.20 C ATOM 166 C LYS A 8 5.158 5.861 -3.404 1.00 52.40 C ATOM 167 O LYS A 8 4.214 5.283 -3.944 1.00 62.02 O ATOM 168 CB LYS A 8 7.311 4.587 -3.442 1.00 4.13 C ATOM 169 CG LYS A 8 8.015 5.692 -4.209 1.00 22.15 C ATOM 170 CD LYS A 8 9.010 5.129 -5.212 1.00 42.24 C ATOM 171 CE LYS A 8 8.357 4.875 -6.562 1.00 42.34 C ATOM 172 NZ LYS A 8 9.033 3.777 -7.306 1.00 11.33 N ATOM 0 H LYS A 8 4.900 3.419 -2.470 1.00 34.03 H new ATOM 0 HA LYS A 8 6.569 5.759 -1.800 1.00 52.20 H new ATOM 0 HB2 LYS A 8 8.039 4.068 -2.819 1.00 4.13 H new ATOM 0 HB3 LYS A 8 6.920 3.857 -4.150 1.00 4.13 H new ATOM 0 HG2 LYS A 8 7.277 6.301 -4.730 1.00 22.15 H new ATOM 0 HG3 LYS A 8 8.534 6.348 -3.510 1.00 22.15 H new ATOM 0 HD2 LYS A 8 9.840 5.825 -5.333 1.00 42.24 H new ATOM 0 HD3 LYS A 8 9.428 4.199 -4.828 1.00 42.24 H new ATOM 0 HE2 LYS A 8 7.307 4.622 -6.416 1.00 42.34 H new ATOM 0 HE3 LYS A 8 8.385 5.788 -7.157 1.00 42.34 H new ATOM 0 HZ1 LYS A 8 8.559 3.634 -8.221 1.00 11.33 H new ATOM 0 HZ2 LYS A 8 10.029 4.029 -7.468 1.00 11.33 H new ATOM 0 HZ3 LYS A 8 8.984 2.899 -6.750 1.00 11.33 H new ATOM 186 N CYS A 9 5.366 7.168 -3.515 1.00 61.11 N ATOM 187 CA CYS A 9 4.475 8.020 -4.295 1.00 11.50 C ATOM 188 C CYS A 9 4.655 7.771 -5.789 1.00 35.20 C ATOM 189 O CYS A 9 5.725 7.992 -6.356 1.00 23.24 O ATOM 190 CB CYS A 9 4.737 9.493 -3.977 1.00 2.40 C ATOM 191 SG CYS A 9 3.579 10.636 -4.767 1.00 53.05 S ATOM 0 H CYS A 9 6.143 7.661 -3.075 1.00 61.11 H new ATOM 0 HA CYS A 9 3.448 7.774 -4.025 1.00 11.50 H new ATOM 0 HB2 CYS A 9 4.691 9.634 -2.897 1.00 2.40 H new ATOM 0 HB3 CYS A 9 5.750 9.746 -4.288 1.00 2.40 H new ATOM 0 HG CYS A 9 2.671 10.996 -3.909 1.00 53.05 H new ATOM 196 N PRO A 10 3.584 7.296 -6.442 1.00 24.35 N ATOM 197 CA PRO A 10 3.599 7.004 -7.879 1.00 40.31 C ATOM 198 C PRO A 10 3.679 8.270 -8.727 1.00 62.42 C ATOM 199 O PRO A 10 3.807 8.204 -9.949 1.00 63.22 O ATOM 200 CB PRO A 10 2.266 6.289 -8.109 1.00 64.01 C ATOM 201 CG PRO A 10 1.380 6.776 -7.015 1.00 1.31 C ATOM 202 CD PRO A 10 2.276 7.008 -5.830 1.00 2.12 C ATOM 0 HA PRO A 10 4.470 6.414 -8.167 1.00 40.31 H new ATOM 0 HB2 PRO A 10 1.853 6.528 -9.089 1.00 64.01 H new ATOM 0 HB3 PRO A 10 2.386 5.206 -8.069 1.00 64.01 H new ATOM 0 HG2 PRO A 10 0.871 7.695 -7.305 1.00 1.31 H new ATOM 0 HG3 PRO A 10 0.607 6.043 -6.783 1.00 1.31 H new ATOM 0 HD2 PRO A 10 1.926 7.840 -5.219 1.00 2.12 H new ATOM 0 HD3 PRO A 10 2.320 6.133 -5.182 1.00 2.12 H new ATOM 210 N LYS A 11 3.601 9.422 -8.070 1.00 41.32 N ATOM 211 CA LYS A 11 3.665 10.704 -8.762 1.00 72.01 C ATOM 212 C LYS A 11 5.082 11.268 -8.731 1.00 31.21 C ATOM 213 O LYS A 11 5.581 11.774 -9.737 1.00 32.31 O ATOM 214 CB LYS A 11 2.694 11.700 -8.126 1.00 51.33 C ATOM 215 CG LYS A 11 1.513 12.051 -9.014 1.00 51.21 C ATOM 216 CD LYS A 11 0.500 10.921 -9.067 1.00 71.02 C ATOM 217 CE LYS A 11 0.444 10.287 -10.448 1.00 73.23 C ATOM 218 NZ LYS A 11 -0.542 10.968 -11.331 1.00 20.41 N ATOM 0 H LYS A 11 3.493 9.494 -7.058 1.00 41.32 H new ATOM 0 HA LYS A 11 3.379 10.542 -9.801 1.00 72.01 H new ATOM 0 HB2 LYS A 11 2.322 11.284 -7.189 1.00 51.33 H new ATOM 0 HB3 LYS A 11 3.235 12.613 -7.877 1.00 51.33 H new ATOM 0 HG2 LYS A 11 1.032 12.955 -8.640 1.00 51.21 H new ATOM 0 HG3 LYS A 11 1.867 12.271 -10.021 1.00 51.21 H new ATOM 0 HD2 LYS A 11 0.760 10.163 -8.328 1.00 71.02 H new ATOM 0 HD3 LYS A 11 -0.486 11.302 -8.800 1.00 71.02 H new ATOM 0 HE2 LYS A 11 1.432 10.328 -10.907 1.00 73.23 H new ATOM 0 HE3 LYS A 11 0.180 9.234 -10.354 1.00 73.23 H new ATOM 0 HZ1 LYS A 11 -0.550 10.506 -12.263 1.00 20.41 H new ATOM 0 HZ2 LYS A 11 -1.489 10.907 -10.906 1.00 20.41 H new ATOM 0 HZ3 LYS A 11 -0.276 11.967 -11.442 1.00 20.41 H new ATOM 232 N CYS A 12 5.725 11.177 -7.572 1.00 23.12 N ATOM 233 CA CYS A 12 7.085 11.678 -7.410 1.00 12.45 C ATOM 234 C CYS A 12 8.079 10.526 -7.295 1.00 45.21 C ATOM 235 O CYS A 12 9.024 10.428 -8.075 1.00 32.10 O ATOM 236 CB CYS A 12 7.178 12.574 -6.174 1.00 24.41 C ATOM 237 SG CYS A 12 5.813 13.748 -6.010 1.00 63.33 S ATOM 0 H CYS A 12 5.326 10.761 -6.731 1.00 23.12 H new ATOM 0 HA CYS A 12 7.337 12.264 -8.294 1.00 12.45 H new ATOM 0 HB2 CYS A 12 7.211 11.945 -5.284 1.00 24.41 H new ATOM 0 HB3 CYS A 12 8.117 13.127 -6.209 1.00 24.41 H new ATOM 0 HG CYS A 12 5.979 14.459 -4.934 1.00 63.33 H new ATOM 242 N GLY A 13 7.857 9.658 -6.313 1.00 31.32 N ATOM 243 CA GLY A 13 8.743 8.525 -6.111 1.00 44.24 C ATOM 244 C GLY A 13 9.373 8.520 -4.732 1.00 62.33 C ATOM 245 O GLY A 13 10.413 7.897 -4.519 1.00 14.15 O ATOM 0 H GLY A 13 7.081 9.718 -5.654 1.00 31.32 H new ATOM 0 HA2 GLY A 13 8.184 7.600 -6.255 1.00 44.24 H new ATOM 0 HA3 GLY A 13 9.529 8.543 -6.866 1.00 44.24 H new ATOM 249 N LEU A 14 8.742 9.217 -3.793 1.00 2.04 N ATOM 250 CA LEU A 14 9.247 9.292 -2.427 1.00 35.22 C ATOM 251 C LEU A 14 8.723 8.132 -1.587 1.00 22.21 C ATOM 252 O LEU A 14 7.532 7.821 -1.616 1.00 63.01 O ATOM 253 CB LEU A 14 8.848 10.622 -1.786 1.00 3.11 C ATOM 254 CG LEU A 14 8.788 10.640 -0.259 1.00 63.23 C ATOM 255 CD1 LEU A 14 10.159 10.357 0.333 1.00 73.32 C ATOM 256 CD2 LEU A 14 8.255 11.977 0.238 1.00 74.25 C ATOM 0 H LEU A 14 7.880 9.738 -3.953 1.00 2.04 H new ATOM 0 HA LEU A 14 10.334 9.226 -2.465 1.00 35.22 H new ATOM 0 HB2 LEU A 14 9.555 11.385 -2.111 1.00 3.11 H new ATOM 0 HB3 LEU A 14 7.870 10.909 -2.171 1.00 3.11 H new ATOM 0 HG LEU A 14 8.106 9.855 0.068 1.00 63.23 H new ATOM 0 HD11 LEU A 14 10.096 10.374 1.421 1.00 73.32 H new ATOM 0 HD12 LEU A 14 10.502 9.376 0.005 1.00 73.32 H new ATOM 0 HD13 LEU A 14 10.864 11.118 -0.002 1.00 73.32 H new ATOM 0 HD21 LEU A 14 8.219 11.972 1.327 1.00 74.25 H new ATOM 0 HD22 LEU A 14 8.912 12.779 -0.100 1.00 74.25 H new ATOM 0 HD23 LEU A 14 7.252 12.139 -0.157 1.00 74.25 H new ATOM 268 N TYR A 15 9.618 7.497 -0.839 1.00 1.43 N ATOM 269 CA TYR A 15 9.245 6.371 0.009 1.00 44.30 C ATOM 270 C TYR A 15 8.781 6.852 1.380 1.00 45.45 C ATOM 271 O TYR A 15 9.256 7.868 1.891 1.00 34.25 O ATOM 272 CB TYR A 15 10.425 5.411 0.166 1.00 40.23 C ATOM 273 CG TYR A 15 10.651 4.527 -1.040 1.00 44.54 C ATOM 274 CD1 TYR A 15 11.281 5.017 -2.176 1.00 0.53 C ATOM 275 CD2 TYR A 15 10.233 3.202 -1.042 1.00 23.42 C ATOM 276 CE1 TYR A 15 11.490 4.214 -3.280 1.00 23.25 C ATOM 277 CE2 TYR A 15 10.437 2.391 -2.142 1.00 11.33 C ATOM 278 CZ TYR A 15 11.067 2.902 -3.259 1.00 72.34 C ATOM 279 OH TYR A 15 11.271 2.097 -4.356 1.00 35.42 O ATOM 0 H TYR A 15 10.607 7.743 -0.803 1.00 1.43 H new ATOM 0 HA TYR A 15 8.419 5.846 -0.471 1.00 44.30 H new ATOM 0 HB2 TYR A 15 11.329 5.989 0.357 1.00 40.23 H new ATOM 0 HB3 TYR A 15 10.257 4.782 1.041 1.00 40.23 H new ATOM 0 HD1 TYR A 15 11.614 6.044 -2.197 1.00 0.53 H new ATOM 0 HD2 TYR A 15 9.740 2.799 -0.169 1.00 23.42 H new ATOM 0 HE1 TYR A 15 11.982 4.612 -4.155 1.00 23.25 H new ATOM 0 HE2 TYR A 15 10.105 1.363 -2.128 1.00 11.33 H new ATOM 0 HH TYR A 15 10.914 1.202 -4.176 1.00 35.42 H new ATOM 289 N THR A 16 7.847 6.116 1.974 1.00 43.24 N ATOM 290 CA THR A 16 7.315 6.466 3.285 1.00 33.51 C ATOM 291 C THR A 16 6.349 5.400 3.789 1.00 42.45 C ATOM 292 O THR A 16 6.042 4.440 3.082 1.00 3.33 O ATOM 293 CB THR A 16 6.592 7.825 3.254 1.00 63.21 C ATOM 294 OG1 THR A 16 6.228 8.217 4.583 1.00 22.25 O ATOM 295 CG2 THR A 16 5.348 7.757 2.382 1.00 32.30 C ATOM 0 H THR A 16 7.443 5.272 1.567 1.00 43.24 H new ATOM 0 HA THR A 16 8.166 6.531 3.964 1.00 33.51 H new ATOM 0 HB THR A 16 7.273 8.564 2.831 1.00 63.21 H new ATOM 0 HG1 THR A 16 5.770 9.083 4.555 1.00 22.25 H new ATOM 0 HG21 THR A 16 4.854 8.729 2.376 1.00 32.30 H new ATOM 0 HG22 THR A 16 5.631 7.487 1.365 1.00 32.30 H new ATOM 0 HG23 THR A 16 4.665 7.006 2.780 1.00 32.30 H new ATOM 303 N LEU A 17 5.872 5.575 5.017 1.00 33.02 N ATOM 304 CA LEU A 17 4.939 4.627 5.617 1.00 62.32 C ATOM 305 C LEU A 17 3.648 5.324 6.034 1.00 25.22 C ATOM 306 O LEU A 17 2.741 4.699 6.583 1.00 21.30 O ATOM 307 CB LEU A 17 5.579 3.948 6.829 1.00 11.03 C ATOM 308 CG LEU A 17 6.727 2.984 6.529 1.00 23.44 C ATOM 309 CD1 LEU A 17 7.807 3.092 7.594 1.00 73.43 C ATOM 310 CD2 LEU A 17 6.212 1.555 6.432 1.00 31.34 C ATOM 0 H LEU A 17 6.116 6.364 5.616 1.00 33.02 H new ATOM 0 HA LEU A 17 4.698 3.871 4.870 1.00 62.32 H new ATOM 0 HB2 LEU A 17 5.948 4.722 7.502 1.00 11.03 H new ATOM 0 HB3 LEU A 17 4.803 3.402 7.366 1.00 11.03 H new ATOM 0 HG LEU A 17 7.164 3.258 5.569 1.00 23.44 H new ATOM 0 HD11 LEU A 17 8.616 2.399 7.364 1.00 73.43 H new ATOM 0 HD12 LEU A 17 8.197 4.110 7.615 1.00 73.43 H new ATOM 0 HD13 LEU A 17 7.384 2.845 8.568 1.00 73.43 H new ATOM 0 HD21 LEU A 17 7.043 0.883 6.218 1.00 31.34 H new ATOM 0 HD22 LEU A 17 5.749 1.270 7.377 1.00 31.34 H new ATOM 0 HD23 LEU A 17 5.475 1.487 5.632 1.00 31.34 H new ATOM 322 N LYS A 18 3.570 6.624 5.767 1.00 11.43 N ATOM 323 CA LYS A 18 2.389 7.408 6.109 1.00 75.24 C ATOM 324 C LYS A 18 1.288 7.213 5.073 1.00 64.11 C ATOM 325 O LYS A 18 0.201 7.776 5.198 1.00 4.14 O ATOM 326 CB LYS A 18 2.749 8.891 6.215 1.00 50.40 C ATOM 327 CG LYS A 18 3.721 9.202 7.341 1.00 43.35 C ATOM 328 CD LYS A 18 3.373 10.511 8.032 1.00 31.23 C ATOM 329 CE LYS A 18 4.597 11.145 8.674 1.00 23.55 C ATOM 330 NZ LYS A 18 4.252 12.385 9.421 1.00 40.21 N ATOM 0 H LYS A 18 4.312 7.157 5.314 1.00 11.43 H new ATOM 0 HA LYS A 18 2.020 7.061 7.074 1.00 75.24 H new ATOM 0 HB2 LYS A 18 3.183 9.219 5.271 1.00 50.40 H new ATOM 0 HB3 LYS A 18 1.836 9.468 6.364 1.00 50.40 H new ATOM 0 HG2 LYS A 18 3.708 8.391 8.069 1.00 43.35 H new ATOM 0 HG3 LYS A 18 4.734 9.257 6.943 1.00 43.35 H new ATOM 0 HD2 LYS A 18 2.941 11.202 7.308 1.00 31.23 H new ATOM 0 HD3 LYS A 18 2.614 10.331 8.793 1.00 31.23 H new ATOM 0 HE2 LYS A 18 5.063 10.430 9.352 1.00 23.55 H new ATOM 0 HE3 LYS A 18 5.332 11.378 7.903 1.00 23.55 H new ATOM 0 HZ1 LYS A 18 5.113 12.787 9.844 1.00 40.21 H new ATOM 0 HZ2 LYS A 18 3.831 13.077 8.769 1.00 40.21 H new ATOM 0 HZ3 LYS A 18 3.570 12.159 10.173 1.00 40.21 H new ATOM 344 N GLU A 19 1.575 6.412 4.053 1.00 14.04 N ATOM 345 CA GLU A 19 0.608 6.144 2.996 1.00 21.32 C ATOM 346 C GLU A 19 0.264 7.422 2.236 1.00 32.44 C ATOM 347 O GLU A 19 -0.669 7.448 1.433 1.00 31.51 O ATOM 348 CB GLU A 19 -0.664 5.529 3.582 1.00 55.23 C ATOM 349 CG GLU A 19 -0.412 4.275 4.403 1.00 14.21 C ATOM 350 CD GLU A 19 -1.405 3.170 4.102 1.00 23.15 C ATOM 351 OE1 GLU A 19 -1.594 2.850 2.910 1.00 71.44 O ATOM 352 OE2 GLU A 19 -1.994 2.625 5.059 1.00 4.41 O ATOM 0 H GLU A 19 2.470 5.937 3.936 1.00 14.04 H new ATOM 0 HA GLU A 19 1.057 5.437 2.299 1.00 21.32 H new ATOM 0 HB2 GLU A 19 -1.160 6.270 4.209 1.00 55.23 H new ATOM 0 HB3 GLU A 19 -1.349 5.289 2.769 1.00 55.23 H new ATOM 0 HG2 GLU A 19 0.598 3.914 4.207 1.00 14.21 H new ATOM 0 HG3 GLU A 19 -0.461 4.524 5.463 1.00 14.21 H new ATOM 359 N ILE A 20 1.024 8.481 2.496 1.00 74.53 N ATOM 360 CA ILE A 20 0.800 9.761 1.837 1.00 14.12 C ATOM 361 C ILE A 20 2.121 10.463 1.539 1.00 1.11 C ATOM 362 O ILE A 20 3.079 10.356 2.305 1.00 2.44 O ATOM 363 CB ILE A 20 -0.080 10.690 2.695 1.00 34.53 C ATOM 364 CG1 ILE A 20 -1.418 10.017 3.003 1.00 70.44 C ATOM 365 CG2 ILE A 20 -0.299 12.017 1.984 1.00 0.20 C ATOM 366 CD1 ILE A 20 -2.319 9.882 1.797 1.00 23.20 C ATOM 0 H ILE A 20 1.800 8.477 3.158 1.00 74.53 H new ATOM 0 HA ILE A 20 0.284 9.549 0.901 1.00 14.12 H new ATOM 0 HB ILE A 20 0.433 10.886 3.637 1.00 34.53 H new ATOM 0 HG12 ILE A 20 -1.230 9.027 3.418 1.00 70.44 H new ATOM 0 HG13 ILE A 20 -1.936 10.592 3.771 1.00 70.44 H new ATOM 0 HG21 ILE A 20 -0.923 12.663 2.602 1.00 0.20 H new ATOM 0 HG22 ILE A 20 0.663 12.500 1.810 1.00 0.20 H new ATOM 0 HG23 ILE A 20 -0.794 11.841 1.029 1.00 0.20 H new ATOM 0 HD11 ILE A 20 -3.249 9.396 2.091 1.00 23.20 H new ATOM 0 HD12 ILE A 20 -2.538 10.871 1.394 1.00 23.20 H new ATOM 0 HD13 ILE A 20 -1.821 9.282 1.036 1.00 23.20 H new ATOM 378 N CYS A 21 2.162 11.182 0.422 1.00 15.53 N ATOM 379 CA CYS A 21 3.366 11.904 0.023 1.00 4.33 C ATOM 380 C CYS A 21 3.382 13.307 0.621 1.00 22.31 C ATOM 381 O CYS A 21 2.587 14.173 0.256 1.00 3.44 O ATOM 382 CB CYS A 21 3.454 11.986 -1.502 1.00 24.50 C ATOM 383 SG CYS A 21 4.886 12.905 -2.111 1.00 43.51 S ATOM 0 H CYS A 21 1.377 11.281 -0.222 1.00 15.53 H new ATOM 0 HA CYS A 21 4.230 11.358 0.401 1.00 4.33 H new ATOM 0 HB2 CYS A 21 3.485 10.975 -1.908 1.00 24.50 H new ATOM 0 HB3 CYS A 21 2.546 12.455 -1.883 1.00 24.50 H new ATOM 0 HG CYS A 21 5.132 12.560 -3.340 1.00 43.51 H new ATOM 388 N PRO A 22 4.308 13.538 1.564 1.00 73.25 N ATOM 389 CA PRO A 22 4.449 14.833 2.234 1.00 1.54 C ATOM 390 C PRO A 22 4.989 15.913 1.302 1.00 33.22 C ATOM 391 O PRO A 22 5.039 17.090 1.660 1.00 60.23 O ATOM 392 CB PRO A 22 5.451 14.546 3.356 1.00 64.40 C ATOM 393 CG PRO A 22 6.237 13.378 2.870 1.00 14.13 C ATOM 394 CD PRO A 22 5.287 12.551 2.048 1.00 1.31 C ATOM 0 HA PRO A 22 3.491 15.215 2.587 1.00 1.54 H new ATOM 0 HB2 PRO A 22 6.094 15.406 3.543 1.00 64.40 H new ATOM 0 HB3 PRO A 22 4.942 14.319 4.293 1.00 64.40 H new ATOM 0 HG2 PRO A 22 7.089 13.703 2.272 1.00 14.13 H new ATOM 0 HG3 PRO A 22 6.635 12.801 3.705 1.00 14.13 H new ATOM 0 HD2 PRO A 22 5.797 12.053 1.223 1.00 1.31 H new ATOM 0 HD3 PRO A 22 4.812 11.773 2.645 1.00 1.31 H new ATOM 402 N LYS A 23 5.392 15.504 0.104 1.00 1.34 N ATOM 403 CA LYS A 23 5.928 16.436 -0.883 1.00 70.55 C ATOM 404 C LYS A 23 4.802 17.164 -1.610 1.00 41.31 C ATOM 405 O LYS A 23 4.706 18.391 -1.554 1.00 4.14 O ATOM 406 CB LYS A 23 6.805 15.694 -1.893 1.00 72.44 C ATOM 407 CG LYS A 23 8.116 16.398 -2.193 1.00 3.35 C ATOM 408 CD LYS A 23 8.977 16.529 -0.948 1.00 35.15 C ATOM 409 CE LYS A 23 10.448 16.307 -1.263 1.00 15.04 C ATOM 410 NZ LYS A 23 11.127 17.571 -1.663 1.00 0.11 N ATOM 0 H LYS A 23 5.358 14.533 -0.208 1.00 1.34 H new ATOM 0 HA LYS A 23 6.535 17.173 -0.358 1.00 70.55 H new ATOM 0 HB2 LYS A 23 7.018 14.695 -1.512 1.00 72.44 H new ATOM 0 HB3 LYS A 23 6.249 15.569 -2.822 1.00 72.44 H new ATOM 0 HG2 LYS A 23 8.661 15.843 -2.957 1.00 3.35 H new ATOM 0 HG3 LYS A 23 7.913 17.388 -2.602 1.00 3.35 H new ATOM 0 HD2 LYS A 23 8.842 17.520 -0.513 1.00 35.15 H new ATOM 0 HD3 LYS A 23 8.651 15.806 -0.201 1.00 35.15 H new ATOM 0 HE2 LYS A 23 10.947 15.887 -0.389 1.00 15.04 H new ATOM 0 HE3 LYS A 23 10.541 15.575 -2.065 1.00 15.04 H new ATOM 0 HZ1 LYS A 23 12.128 17.377 -1.869 1.00 0.11 H new ATOM 0 HZ2 LYS A 23 10.667 17.959 -2.512 1.00 0.11 H new ATOM 0 HZ3 LYS A 23 11.061 18.261 -0.888 1.00 0.11 H new ATOM 424 N CYS A 24 3.953 16.403 -2.290 1.00 75.53 N ATOM 425 CA CYS A 24 2.832 16.976 -3.028 1.00 52.42 C ATOM 426 C CYS A 24 1.524 16.780 -2.269 1.00 75.53 C ATOM 427 O CYS A 24 0.652 17.647 -2.281 1.00 61.41 O ATOM 428 CB CYS A 24 2.732 16.342 -4.416 1.00 43.15 C ATOM 429 SG CYS A 24 2.453 14.555 -4.393 1.00 12.23 S ATOM 0 H CYS A 24 4.019 15.387 -2.346 1.00 75.53 H new ATOM 0 HA CYS A 24 3.009 18.046 -3.138 1.00 52.42 H new ATOM 0 HB2 CYS A 24 1.919 16.819 -4.964 1.00 43.15 H new ATOM 0 HB3 CYS A 24 3.651 16.549 -4.965 1.00 43.15 H new ATOM 0 HG CYS A 24 3.324 13.990 -3.610 1.00 12.23 H new ATOM 434 N GLY A 25 1.394 15.631 -1.610 1.00 0.45 N ATOM 435 CA GLY A 25 0.188 15.340 -0.857 1.00 3.34 C ATOM 436 C GLY A 25 -0.669 14.281 -1.521 1.00 41.30 C ATOM 437 O GLY A 25 -1.888 14.270 -1.358 1.00 73.21 O ATOM 0 H GLY A 25 2.102 14.898 -1.585 1.00 0.45 H new ATOM 0 HA2 GLY A 25 0.460 15.007 0.145 1.00 3.34 H new ATOM 0 HA3 GLY A 25 -0.394 16.254 -0.742 1.00 3.34 H new ATOM 441 N GLU A 26 -0.030 13.390 -2.273 1.00 14.31 N ATOM 442 CA GLU A 26 -0.743 12.323 -2.965 1.00 0.32 C ATOM 443 C GLU A 26 -0.478 10.974 -2.304 1.00 61.43 C ATOM 444 O GLU A 26 0.656 10.655 -1.949 1.00 55.54 O ATOM 445 CB GLU A 26 -0.327 12.274 -4.436 1.00 22.44 C ATOM 446 CG GLU A 26 -0.969 11.136 -5.212 1.00 32.40 C ATOM 447 CD GLU A 26 -2.427 10.931 -4.849 1.00 52.34 C ATOM 448 OE1 GLU A 26 -3.163 11.935 -4.758 1.00 51.43 O ATOM 449 OE2 GLU A 26 -2.832 9.766 -4.655 1.00 74.01 O ATOM 0 H GLU A 26 0.980 13.386 -2.418 1.00 14.31 H new ATOM 0 HA GLU A 26 -1.811 12.534 -2.904 1.00 0.32 H new ATOM 0 HB2 GLU A 26 -0.589 13.220 -4.911 1.00 22.44 H new ATOM 0 HB3 GLU A 26 0.757 12.177 -4.495 1.00 22.44 H new ATOM 0 HG2 GLU A 26 -0.890 11.339 -6.280 1.00 32.40 H new ATOM 0 HG3 GLU A 26 -0.418 10.215 -5.021 1.00 32.40 H new ATOM 456 N LYS A 27 -1.534 10.185 -2.142 1.00 65.53 N ATOM 457 CA LYS A 27 -1.419 8.869 -1.524 1.00 32.55 C ATOM 458 C LYS A 27 -0.317 8.051 -2.189 1.00 73.11 C ATOM 459 O LYS A 27 -0.162 8.074 -3.411 1.00 15.33 O ATOM 460 CB LYS A 27 -2.751 8.120 -1.618 1.00 21.34 C ATOM 461 CG LYS A 27 -3.940 8.930 -1.133 1.00 0.33 C ATOM 462 CD LYS A 27 -4.948 8.060 -0.403 1.00 55.30 C ATOM 463 CE LYS A 27 -6.111 8.882 0.132 1.00 13.31 C ATOM 464 NZ LYS A 27 -6.870 9.546 -0.964 1.00 42.12 N ATOM 0 H LYS A 27 -2.480 10.434 -2.430 1.00 65.53 H new ATOM 0 HA LYS A 27 -1.161 9.009 -0.474 1.00 32.55 H new ATOM 0 HB2 LYS A 27 -2.921 7.826 -2.654 1.00 21.34 H new ATOM 0 HB3 LYS A 27 -2.684 7.203 -1.033 1.00 21.34 H new ATOM 0 HG2 LYS A 27 -3.595 9.723 -0.469 1.00 0.33 H new ATOM 0 HG3 LYS A 27 -4.423 9.413 -1.982 1.00 0.33 H new ATOM 0 HD2 LYS A 27 -5.324 7.292 -1.079 1.00 55.30 H new ATOM 0 HD3 LYS A 27 -4.456 7.545 0.422 1.00 55.30 H new ATOM 0 HE2 LYS A 27 -6.782 8.237 0.699 1.00 13.31 H new ATOM 0 HE3 LYS A 27 -5.735 9.637 0.823 1.00 13.31 H new ATOM 0 HZ1 LYS A 27 -7.763 9.925 -0.588 1.00 42.12 H new ATOM 0 HZ2 LYS A 27 -6.302 10.323 -1.358 1.00 42.12 H new ATOM 0 HZ3 LYS A 27 -7.076 8.854 -1.713 1.00 42.12 H new ATOM 478 N THR A 28 0.448 7.326 -1.378 1.00 41.24 N ATOM 479 CA THR A 28 1.535 6.500 -1.886 1.00 30.33 C ATOM 480 C THR A 28 1.058 5.084 -2.184 1.00 32.52 C ATOM 481 O THR A 28 0.061 4.623 -1.627 1.00 42.50 O ATOM 482 CB THR A 28 2.707 6.436 -0.888 1.00 22.14 C ATOM 483 OG1 THR A 28 2.206 6.299 0.446 1.00 13.20 O ATOM 484 CG2 THR A 28 3.570 7.686 -0.985 1.00 24.11 C ATOM 0 H THR A 28 0.334 7.295 -0.365 1.00 41.24 H new ATOM 0 HA THR A 28 1.879 6.966 -2.809 1.00 30.33 H new ATOM 0 HB THR A 28 3.321 5.570 -1.137 1.00 22.14 H new ATOM 0 HG1 THR A 28 2.940 6.417 1.085 1.00 13.20 H new ATOM 0 HG21 THR A 28 4.391 7.618 -0.271 1.00 24.11 H new ATOM 0 HG22 THR A 28 3.973 7.772 -1.994 1.00 24.11 H new ATOM 0 HG23 THR A 28 2.965 8.564 -0.759 1.00 24.11 H new ATOM 492 N VAL A 29 1.776 4.395 -3.065 1.00 34.12 N ATOM 493 CA VAL A 29 1.427 3.028 -3.435 1.00 61.01 C ATOM 494 C VAL A 29 2.641 2.109 -3.356 1.00 2.13 C ATOM 495 O VAL A 29 3.779 2.556 -3.503 1.00 12.04 O ATOM 496 CB VAL A 29 0.840 2.964 -4.857 1.00 22.30 C ATOM 497 CG1 VAL A 29 -0.332 3.924 -4.995 1.00 41.23 C ATOM 498 CG2 VAL A 29 1.914 3.269 -5.890 1.00 4.24 C ATOM 0 H VAL A 29 2.603 4.761 -3.536 1.00 34.12 H new ATOM 0 HA VAL A 29 0.674 2.691 -2.723 1.00 61.01 H new ATOM 0 HB VAL A 29 0.473 1.953 -5.035 1.00 22.30 H new ATOM 0 HG11 VAL A 29 -0.734 3.865 -6.007 1.00 41.23 H new ATOM 0 HG12 VAL A 29 -1.109 3.655 -4.280 1.00 41.23 H new ATOM 0 HG13 VAL A 29 0.006 4.941 -4.798 1.00 41.23 H new ATOM 0 HG21 VAL A 29 1.482 3.219 -6.890 1.00 4.24 H new ATOM 0 HG22 VAL A 29 2.313 4.268 -5.716 1.00 4.24 H new ATOM 0 HG23 VAL A 29 2.718 2.538 -5.806 1.00 4.24 H new ATOM 508 N ILE A 30 2.391 0.825 -3.124 1.00 13.33 N ATOM 509 CA ILE A 30 3.464 -0.156 -3.028 1.00 11.44 C ATOM 510 C ILE A 30 4.255 -0.235 -4.330 1.00 52.01 C ATOM 511 O ILE A 30 3.756 -0.681 -5.362 1.00 31.32 O ATOM 512 CB ILE A 30 2.919 -1.555 -2.687 1.00 41.03 C ATOM 513 CG1 ILE A 30 2.124 -1.512 -1.379 1.00 34.14 C ATOM 514 CG2 ILE A 30 4.058 -2.558 -2.588 1.00 73.13 C ATOM 515 CD1 ILE A 30 2.925 -0.998 -0.203 1.00 64.03 C ATOM 0 H ILE A 30 1.455 0.440 -2.999 1.00 13.33 H new ATOM 0 HA ILE A 30 4.122 0.175 -2.225 1.00 11.44 H new ATOM 0 HB ILE A 30 2.250 -1.873 -3.487 1.00 41.03 H new ATOM 0 HG12 ILE A 30 1.248 -0.879 -1.516 1.00 34.14 H new ATOM 0 HG13 ILE A 30 1.760 -2.514 -1.151 1.00 34.14 H new ATOM 0 HG21 ILE A 30 3.656 -3.542 -2.346 1.00 73.13 H new ATOM 0 HG22 ILE A 30 4.585 -2.605 -3.541 1.00 73.13 H new ATOM 0 HG23 ILE A 30 4.750 -2.247 -1.806 1.00 73.13 H new ATOM 0 HD11 ILE A 30 2.299 -0.995 0.690 1.00 64.03 H new ATOM 0 HD12 ILE A 30 3.787 -1.645 -0.040 1.00 64.03 H new ATOM 0 HD13 ILE A 30 3.266 0.016 -0.411 1.00 64.03 H new ATOM 527 N PRO A 31 5.521 0.206 -4.281 1.00 41.43 N ATOM 528 CA PRO A 31 6.410 0.194 -5.446 1.00 64.20 C ATOM 529 C PRO A 31 6.814 -1.219 -5.851 1.00 12.45 C ATOM 530 O PRO A 31 6.291 -2.201 -5.325 1.00 72.22 O ATOM 531 CB PRO A 31 7.630 0.985 -4.970 1.00 54.41 C ATOM 532 CG PRO A 31 7.628 0.830 -3.488 1.00 60.11 C ATOM 533 CD PRO A 31 6.182 0.751 -3.083 1.00 41.14 C ATOM 0 HA PRO A 31 5.931 0.616 -6.329 1.00 64.20 H new ATOM 0 HB2 PRO A 31 8.549 0.596 -5.407 1.00 54.41 H new ATOM 0 HB3 PRO A 31 7.559 2.034 -5.258 1.00 54.41 H new ATOM 0 HG2 PRO A 31 8.167 -0.069 -3.189 1.00 60.11 H new ATOM 0 HG3 PRO A 31 8.123 1.673 -3.007 1.00 60.11 H new ATOM 0 HD2 PRO A 31 6.042 0.104 -2.217 1.00 41.14 H new ATOM 0 HD3 PRO A 31 5.785 1.731 -2.816 1.00 41.14 H new ATOM 714 N TRP A 42 9.929 -17.523 -1.256 1.00 30.00 N ATOM 715 CA TRP A 42 10.495 -18.282 -2.366 1.00 61.21 C ATOM 716 C TRP A 42 12.013 -18.362 -2.253 1.00 44.14 C ATOM 717 O TRP A 42 12.706 -18.619 -3.236 1.00 62.55 O ATOM 718 CB TRP A 42 10.103 -17.643 -3.699 1.00 51.21 C ATOM 719 CG TRP A 42 8.640 -17.334 -3.803 1.00 41.33 C ATOM 720 CD1 TRP A 42 8.078 -16.152 -4.194 1.00 41.51 C ATOM 721 CD2 TRP A 42 7.555 -18.219 -3.509 1.00 43.04 C ATOM 722 NE1 TRP A 42 6.708 -16.250 -4.160 1.00 20.22 N ATOM 723 CE2 TRP A 42 6.361 -17.508 -3.745 1.00 51.32 C ATOM 724 CE3 TRP A 42 7.473 -19.543 -3.072 1.00 75.13 C ATOM 725 CZ2 TRP A 42 5.105 -18.079 -3.555 1.00 23.34 C ATOM 726 CZ3 TRP A 42 6.226 -20.109 -2.884 1.00 51.12 C ATOM 727 CH2 TRP A 42 5.056 -19.377 -3.127 1.00 22.21 C ATOM 0 HA TRP A 42 10.093 -19.294 -2.324 1.00 61.21 H new ATOM 0 HB2 TRP A 42 10.672 -16.723 -3.834 1.00 51.21 H new ATOM 0 HB3 TRP A 42 10.384 -18.313 -4.511 1.00 51.21 H new ATOM 0 HD1 TRP A 42 8.629 -15.271 -4.487 1.00 41.51 H new ATOM 0 HE1 TRP A 42 6.055 -15.506 -4.404 1.00 20.22 H new ATOM 0 HE3 TRP A 42 8.369 -20.115 -2.884 1.00 75.13 H new ATOM 0 HZ2 TRP A 42 4.202 -17.517 -3.739 1.00 23.34 H new ATOM 0 HZ3 TRP A 42 6.152 -21.132 -2.544 1.00 51.12 H new ATOM 0 HH2 TRP A 42 4.096 -19.847 -2.973 1.00 22.21 H new ATOM 738 N GLY A 43 12.525 -18.139 -1.046 1.00 2.42 N ATOM 739 CA GLY A 43 13.959 -18.190 -0.827 1.00 32.20 C ATOM 740 C GLY A 43 14.578 -19.476 -1.341 1.00 43.53 C ATOM 741 O GLY A 43 15.745 -19.499 -1.730 1.00 35.05 O ATOM 0 H GLY A 43 11.972 -17.924 -0.216 1.00 2.42 H new ATOM 0 HA2 GLY A 43 14.430 -17.340 -1.322 1.00 32.20 H new ATOM 0 HA3 GLY A 43 14.165 -18.092 0.239 1.00 32.20 H new ATOM 745 N LYS A 44 13.795 -20.549 -1.340 1.00 53.01 N ATOM 746 CA LYS A 44 14.272 -21.845 -1.808 1.00 44.33 C ATOM 747 C LYS A 44 14.049 -21.996 -3.310 1.00 42.11 C ATOM 748 O LYS A 44 14.759 -22.747 -3.979 1.00 21.51 O ATOM 749 CB LYS A 44 13.560 -22.974 -1.060 1.00 43.22 C ATOM 750 CG LYS A 44 13.912 -23.043 0.415 1.00 51.41 C ATOM 751 CD LYS A 44 15.286 -23.658 0.633 1.00 65.33 C ATOM 752 CE LYS A 44 15.250 -25.170 0.471 1.00 14.43 C ATOM 753 NZ LYS A 44 16.382 -25.830 1.179 1.00 50.43 N ATOM 0 H LYS A 44 12.826 -20.547 -1.020 1.00 53.01 H new ATOM 0 HA LYS A 44 15.342 -21.904 -1.609 1.00 44.33 H new ATOM 0 HB2 LYS A 44 12.483 -22.843 -1.162 1.00 43.22 H new ATOM 0 HB3 LYS A 44 13.812 -23.925 -1.530 1.00 43.22 H new ATOM 0 HG2 LYS A 44 13.889 -22.041 0.843 1.00 51.41 H new ATOM 0 HG3 LYS A 44 13.161 -23.632 0.942 1.00 51.41 H new ATOM 0 HD2 LYS A 44 15.994 -23.231 -0.077 1.00 65.33 H new ATOM 0 HD3 LYS A 44 15.645 -23.406 1.631 1.00 65.33 H new ATOM 0 HE2 LYS A 44 14.306 -25.554 0.857 1.00 14.43 H new ATOM 0 HE3 LYS A 44 15.287 -25.423 -0.589 1.00 14.43 H new ATOM 0 HZ1 LYS A 44 16.322 -26.860 1.045 1.00 50.43 H new ATOM 0 HZ2 LYS A 44 17.283 -25.482 0.793 1.00 50.43 H new ATOM 0 HZ3 LYS A 44 16.332 -25.610 2.194 1.00 50.43 H new ATOM 767 N TYR A 45 13.062 -21.277 -3.832 1.00 33.23 N ATOM 768 CA TYR A 45 12.746 -21.332 -5.254 1.00 31.21 C ATOM 769 C TYR A 45 13.987 -21.063 -6.099 1.00 51.30 C ATOM 770 O TYR A 45 14.105 -21.550 -7.224 1.00 4.40 O ATOM 771 CB TYR A 45 11.653 -20.318 -5.595 1.00 10.12 C ATOM 772 CG TYR A 45 10.877 -20.662 -6.846 1.00 45.32 C ATOM 773 CD1 TYR A 45 11.433 -20.481 -8.105 1.00 1.34 C ATOM 774 CD2 TYR A 45 9.585 -21.169 -6.767 1.00 25.21 C ATOM 775 CE1 TYR A 45 10.727 -20.793 -9.251 1.00 42.11 C ATOM 776 CE2 TYR A 45 8.871 -21.486 -7.908 1.00 52.30 C ATOM 777 CZ TYR A 45 9.447 -21.295 -9.147 1.00 24.11 C ATOM 778 OH TYR A 45 8.741 -21.609 -10.286 1.00 44.15 O ATOM 0 H TYR A 45 12.467 -20.649 -3.292 1.00 33.23 H new ATOM 0 HA TYR A 45 12.385 -22.335 -5.481 1.00 31.21 H new ATOM 0 HB2 TYR A 45 10.961 -20.247 -4.756 1.00 10.12 H new ATOM 0 HB3 TYR A 45 12.107 -19.335 -5.718 1.00 10.12 H new ATOM 0 HD1 TYR A 45 12.436 -20.089 -8.190 1.00 1.34 H new ATOM 0 HD2 TYR A 45 9.131 -21.318 -5.798 1.00 25.21 H new ATOM 0 HE1 TYR A 45 11.175 -20.645 -10.222 1.00 42.11 H new ATOM 0 HE2 TYR A 45 7.869 -21.881 -7.830 1.00 52.30 H new ATOM 0 HH TYR A 45 7.857 -21.952 -10.039 1.00 44.15 H new ATOM 788 N ARG A 46 14.912 -20.284 -5.548 1.00 3.22 N ATOM 789 CA ARG A 46 16.145 -19.948 -6.250 1.00 12.41 C ATOM 790 C ARG A 46 16.847 -21.207 -6.748 1.00 20.14 C ATOM 791 O ARG A 46 17.489 -21.197 -7.800 1.00 73.44 O ATOM 792 CB ARG A 46 17.081 -19.159 -5.331 1.00 33.54 C ATOM 793 CG ARG A 46 18.473 -18.960 -5.907 1.00 33.55 C ATOM 794 CD ARG A 46 19.259 -17.924 -5.119 1.00 2.45 C ATOM 795 NE ARG A 46 18.761 -16.570 -5.347 1.00 11.51 N ATOM 796 CZ ARG A 46 19.280 -15.490 -4.774 1.00 53.52 C ATOM 797 NH1 ARG A 46 20.307 -15.604 -3.944 1.00 51.04 N ATOM 798 NH2 ARG A 46 18.772 -14.291 -5.031 1.00 22.53 N ATOM 0 H ARG A 46 14.831 -19.874 -4.618 1.00 3.22 H new ATOM 0 HA ARG A 46 15.887 -19.332 -7.111 1.00 12.41 H new ATOM 0 HB2 ARG A 46 16.639 -18.184 -5.126 1.00 33.54 H new ATOM 0 HB3 ARG A 46 17.163 -19.679 -4.376 1.00 33.54 H new ATOM 0 HG2 ARG A 46 19.010 -19.909 -5.900 1.00 33.55 H new ATOM 0 HG3 ARG A 46 18.396 -18.645 -6.948 1.00 33.55 H new ATOM 0 HD2 ARG A 46 19.202 -18.157 -4.056 1.00 2.45 H new ATOM 0 HD3 ARG A 46 20.311 -17.976 -5.400 1.00 2.45 H new ATOM 0 HE ARG A 46 17.971 -16.447 -5.981 1.00 11.51 H new ATOM 0 HH11 ARG A 46 20.701 -16.523 -3.744 1.00 51.04 H new ATOM 0 HH12 ARG A 46 20.703 -14.773 -3.506 1.00 51.04 H new ATOM 0 HH21 ARG A 46 17.982 -14.198 -5.669 1.00 22.53 H new ATOM 0 HH22 ARG A 46 19.172 -13.463 -4.590 1.00 22.53 H new ATOM 812 N ARG A 47 16.721 -22.291 -5.988 1.00 4.51 N ATOM 813 CA ARG A 47 17.344 -23.557 -6.353 1.00 40.32 C ATOM 814 C ARG A 47 16.855 -24.030 -7.718 1.00 12.14 C ATOM 815 O ARG A 47 17.591 -24.679 -8.460 1.00 34.12 O ATOM 816 CB ARG A 47 17.044 -24.619 -5.294 1.00 73.33 C ATOM 817 CG ARG A 47 18.069 -24.670 -4.173 1.00 71.54 C ATOM 818 CD ARG A 47 19.369 -25.309 -4.636 1.00 52.30 C ATOM 819 NE ARG A 47 20.339 -25.424 -3.550 1.00 63.35 N ATOM 820 CZ ARG A 47 21.384 -26.244 -3.581 1.00 23.23 C ATOM 821 NH1 ARG A 47 21.594 -27.014 -4.640 1.00 63.11 N ATOM 822 NH2 ARG A 47 22.222 -26.293 -2.554 1.00 3.23 N ATOM 0 H ARG A 47 16.193 -22.317 -5.116 1.00 4.51 H new ATOM 0 HA ARG A 47 18.422 -23.402 -6.408 1.00 40.32 H new ATOM 0 HB2 ARG A 47 16.060 -24.425 -4.866 1.00 73.33 H new ATOM 0 HB3 ARG A 47 16.996 -25.596 -5.775 1.00 73.33 H new ATOM 0 HG2 ARG A 47 18.267 -23.660 -3.813 1.00 71.54 H new ATOM 0 HG3 ARG A 47 17.664 -25.234 -3.333 1.00 71.54 H new ATOM 0 HD2 ARG A 47 19.162 -26.299 -5.043 1.00 52.30 H new ATOM 0 HD3 ARG A 47 19.797 -24.715 -5.443 1.00 52.30 H new ATOM 0 HE ARG A 47 20.207 -24.843 -2.722 1.00 63.35 H new ATOM 0 HH11 ARG A 47 20.953 -26.977 -5.432 1.00 63.11 H new ATOM 0 HH12 ARG A 47 22.397 -27.643 -4.662 1.00 63.11 H new ATOM 0 HH21 ARG A 47 22.065 -25.701 -1.739 1.00 3.23 H new ATOM 0 HH22 ARG A 47 23.024 -26.923 -2.580 1.00 3.23 H new ATOM 836 N MET A 48 15.609 -23.701 -8.042 1.00 53.54 N ATOM 837 CA MET A 48 15.023 -24.092 -9.318 1.00 43.20 C ATOM 838 C MET A 48 15.109 -22.952 -10.328 1.00 71.53 C ATOM 839 O MET A 48 15.131 -23.182 -11.538 1.00 42.41 O ATOM 840 CB MET A 48 13.564 -24.510 -9.127 1.00 43.02 C ATOM 841 CG MET A 48 13.045 -25.426 -10.223 1.00 72.13 C ATOM 842 SD MET A 48 13.453 -27.158 -9.932 1.00 71.23 S ATOM 843 CE MET A 48 15.022 -27.284 -10.785 1.00 34.23 C ATOM 0 H MET A 48 14.986 -23.165 -7.438 1.00 53.54 H new ATOM 0 HA MET A 48 15.589 -24.940 -9.704 1.00 43.20 H new ATOM 0 HB2 MET A 48 13.462 -25.013 -8.166 1.00 43.02 H new ATOM 0 HB3 MET A 48 12.941 -23.616 -9.087 1.00 43.02 H new ATOM 0 HG2 MET A 48 11.963 -25.319 -10.298 1.00 72.13 H new ATOM 0 HG3 MET A 48 13.463 -25.114 -11.180 1.00 72.13 H new ATOM 0 HE1 MET A 48 15.067 -28.229 -11.327 1.00 34.23 H new ATOM 0 HE2 MET A 48 15.121 -26.457 -11.488 1.00 34.23 H new ATOM 0 HE3 MET A 48 15.835 -27.243 -10.060 1.00 34.23 H new ATOM 853 N LEU A 49 15.156 -21.724 -9.824 1.00 41.31 N ATOM 854 CA LEU A 49 15.240 -20.547 -10.683 1.00 20.01 C ATOM 855 C LEU A 49 16.388 -20.680 -11.678 1.00 41.41 C ATOM 856 O LEU A 49 16.326 -20.154 -12.789 1.00 44.14 O ATOM 857 CB LEU A 49 15.425 -19.286 -9.838 1.00 55.24 C ATOM 858 CG LEU A 49 14.858 -17.995 -10.425 1.00 3.41 C ATOM 859 CD1 LEU A 49 14.639 -16.960 -9.332 1.00 61.20 C ATOM 860 CD2 LEU A 49 15.784 -17.446 -11.502 1.00 65.33 C ATOM 0 H LEU A 49 15.137 -21.517 -8.825 1.00 41.31 H new ATOM 0 HA LEU A 49 14.307 -20.468 -11.241 1.00 20.01 H new ATOM 0 HB2 LEU A 49 14.962 -19.453 -8.866 1.00 55.24 H new ATOM 0 HB3 LEU A 49 16.491 -19.144 -9.663 1.00 55.24 H new ATOM 0 HG LEU A 49 13.894 -18.221 -10.881 1.00 3.41 H new ATOM 0 HD11 LEU A 49 14.235 -16.048 -9.771 1.00 61.20 H new ATOM 0 HD12 LEU A 49 13.936 -17.351 -8.596 1.00 61.20 H new ATOM 0 HD13 LEU A 49 15.589 -16.739 -8.845 1.00 61.20 H new ATOM 0 HD21 LEU A 49 15.364 -16.526 -11.909 1.00 65.33 H new ATOM 0 HD22 LEU A 49 16.762 -17.238 -11.069 1.00 65.33 H new ATOM 0 HD23 LEU A 49 15.890 -18.181 -12.300 1.00 65.33 H new